5-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl}-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 562615
• 分子式: C27H32N4O5
• 平均质量: 492.56678
• 单一同位素质量: 492.23727014
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2cc3c(OCO3)cc2)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H32N4O5/c1-2-11-27(25(33)31(26(34)29-27)15-10-21-5-3-4-12-28-21)20-8-13-30(14-9-20)24(32)17-19-6-7-22-23(16-19)36-18-35-22/h3-7,12,16,20H,2,8-11,13-15,17-18H2,1H3,(H,29,34)
• InChIKey: BALBPRMPQNPNJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl}-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl}-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(1,3-benzodioxol-5-ylacetyl)-4-piperidinyl]-5-propyl-3-[2-(2-pyridinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.290794
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.338498
• LogD (pH = 7.4): 2.3817894
• Log P: 2.3824286
• 摩尔折射率: 131.1884 cm^3
• 极化性: 51.313305 Å^3
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.44
• LOG S: -5.39
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 6